5-[[2-acetyloxy-4-(trifluoromethyl)benzoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)pentanoic acid

C37H47F3N2O6 — CID 72539676

About 5-[[2-acetyloxy-4-(trifluoromethyl)benzoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)pentanoic acid

5-[[2-acetyloxy-4-(trifluoromethyl)benzoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)pentanoic acid (PubChem CID 72539676) has the molecular formula C37H47F3N2O6 and a molecular weight of 672.79 g/mol. Its IUPAC name is 5-[[2-acetyloxy-4-(trifluoromethyl)benzoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)pentanoic acid.

Molecular Properties

• Compound Name: 5-[[2-acetyloxy-4-(trifluoromethyl)benzoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)pentanoic acid
• PubChem CID: 72539676
• Molecular Formula: C37H47F3N2O6
• Molecular Weight: 672.79 g/mol
• Exact Mass: 672.34
• IUPAC Name: 5-[[2-acetyloxy-4-(trifluoromethyl)benzoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)pentanoic acid
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CCCNC(=O)c1ccc(C(F)(F)F)cc1OC(C)=O)C(=O)O
• InChI: InChI=1S/C37H47F3N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-34(44)42-32(36(46)47)23-22-27-41-35(45)31-26-25-30(37(38,39)40)28-33(31)48-29(2)43/h4-5,7-8,10-11,13-14,16-17,19-20,25-26,28,32H,3,6,9,12,15,18,21-24,27H2,1-2H3,(H,41,45)(H,42,44)(H,46,47)
• InChIKey: YCNVSPRKSVYQES-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.79
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-acetyloxy-4-(trifluoromethyl)benzoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)pentanoic acid?

The IUPAC name of 5-[[2-acetyloxy-4-(trifluoromethyl)benzoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)pentanoic acid (CID 72539676) is 5-[[2-acetyloxy-4-(trifluoromethyl)benzoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)pentanoic acid.

What is the SMILES notation for 5-[[2-acetyloxy-4-(trifluoromethyl)benzoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)pentanoic acid?

The canonical SMILES for 5-[[2-acetyloxy-4-(trifluoromethyl)benzoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)pentanoic acid is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CCCNC(=O)c1ccc(C(F)(F)F)cc1OC(C)=O)C(=O)O.

What is the InChIKey of 5-[[2-acetyloxy-4-(trifluoromethyl)benzoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)pentanoic acid?

The InChIKey is YCNVSPRKSVYQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47F3N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-34(44)42-32(36(46)47)23-22-27-41-35(45)31-26-25-30(37(38,39)40)28-33(31)48-29(2)43/h4-5,7-8,10-11,13-14,16-17,19-20,25-26,28,32H,3,6,9,12,15,18,21-24,27H2,1-2H3,(H,41,45)(H,42,44)(H,46,47).

What are the key properties of 5-[[2-acetyloxy-4-(trifluoromethyl)benzoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)pentanoic acid?

5-[[2-acetyloxy-4-(trifluoromethyl)benzoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)pentanoic acid has a molecular weight of 672.79 g/mol, XLogP of 8.19, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-acetyloxy-4-(trifluoromethyl)benzoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)pentanoic acid is sourced from PubChem (CID 72539676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).